Molecule
ID:12767
General Information
Molecular Formula
C₁₅H₁₅NO₄S
Molecular Mass
305.3489
Exact Mass
305.07217897
Charge
0
InChI
InChI=1S/C15H15NO4S/c17-15(18)11-12-16(13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKey
YHCHKHPWQVJCBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN(S(=O)(=O)c1ccccc1)c1ccccc1
Isomeric Smiles
O=C(O)CCN(S(=O)(=O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7183785
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6185326
LogD (pH = 7.4)
-0.8983922
Log P
2.399583
Molar Refractivity
78.5709
Polarizability
31.24468
Polar Surface Area
74.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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